6L3G | | STRUCTURAL BASIS FOR DNA UNWINDING AT FORKED DSDNA BY TWO COORDINATING PIF1 HELICASES | | Descriptor: | DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*CP*GP*CP*GP*CP*GP*CP*GP*CP*GP*TP*TP*TP*T)-3'), ATP-dependent DNA helicase, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Su, N., Bharath, S.R., Song, H. | | Deposit date: | 2019-10-10 | | Release date: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for DNA unwinding at forked dsDNA by two coordinating Pif1 helicases.
Nat Commun, 10, 2019
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1WP7 | | CRYSTAL STRUCTURE OF NIPAH VIRUS FUSION CORE | | Descriptor: | fusion protein | | Authors: | Xu, Y., Liu, Y., Lou, Z., Su, N., Bai, Z., Gao, G.F., Rao, Z. | | Deposit date: | 2004-08-31 | | Release date: | 2005-11-15 | | Last modified: | 2017-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Nipah Virus fusion core
To be Published
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1WP8 | | CRYSTAL STRUCTURE OF HENDRA VIRUS FUSION CORE | | Descriptor: | Fusion glycoprotein F0,Fusion glycoprotein F0 | | Authors: | Xu, Y., Liu, Y., Lou, Z., Su, N., Bai, Z., Gao, G.F., Rao, Z. | | Deposit date: | 2004-08-31 | | Release date: | 2005-11-15 | | Last modified: | 2017-06-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of Nipah and Hendra virus fusion core proteins
FEBS J., 273, 2006
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6B3E | |
6JMD | | CRYSTAL STRUCTURE OF HUMAN DHODH IN COMPLEX WITH INHIBITOR 1223 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Yu, Y., Chen, Q. | | Deposit date: | 2019-03-08 | | Release date: | 2020-03-18 | | Last modified: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.781 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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6JME | | CRYSTAL STRUCTURE OF HUMAN DHODH IN COMPLEX WITH INHIBITOR 0946 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Yu, Y., Chen, Q. | | Deposit date: | 2019-03-08 | | Release date: | 2020-03-18 | | Last modified: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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6LP6 | | CRYSTAL STRUCTURE OF HUMAN DHODH IN COMPLEX WITH INHIBITOR 1214 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Chen, Q., Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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6LP7 | | CRYSTAL STRUCTURE OF HUMAN DHODH IN COMPLEX WITH INHIBITOR 0944 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Chen, Q., Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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6LP8 | | CRYSTAL STRUCTURE OF HUMAN DHODH IN COMPLEX WITH INHIBITOR 1243 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Chen, Q., Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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3U4U | | CASEIN KINASE 2 IN COMPLEX WITH AZ-INHIBITOR | | Descriptor: | Casein kinase II subunit alpha, 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid, CHLORIDE ION | | Authors: | Larsen, N.A., Dowling, J. | | Deposit date: | 2011-10-10 | | Release date: | 2012-08-22 | | Last modified: | 2014-09-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potent and Selective Inhibitors of CK2 Kinase Identified through Structure-Guided Hybridization.
ACS Med Chem Lett, 3, 2012
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4W5S | | TANKYRASE IN COMPLEX WITH COMPOUND | | Descriptor: | Tankyrase-1, GLYCEROL, 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, ... | | Authors: | Johannes, J., Kazmirski, S.L., Boriack-Sjodin, P.A., Howard, T. | | Deposit date: | 2014-08-18 | | Release date: | 2015-05-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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4W6E | | HUMAN TANKYRASE 1 WITH SMALL MOLECULE INHIBITOR | | Descriptor: | Tankyrase-1, ZINC ION, 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one | | Authors: | Kazmirski, S.L., Johannes, J., Boriack-Sjodin, P.A., Howard, T. | | Deposit date: | 2014-08-20 | | Release date: | 2015-05-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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5EBT | | TANKYRASE 1 WITH PHTHALAZINONE 2 | | Descriptor: | Tankyrase-1, (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, ... | | Authors: | Kazmirski, S.L., Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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5ECE | | TANKYRASE 1 WITH PHTHALAZINONE 1 | | Descriptor: | Tankyrase-1, 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ... | | Authors: | Kazmirski, S.L., Johannes, J., Read, J.A., Howard, T., Larsen, N.A., Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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5KU9 | | CRYSTAL STRUCTURE OF MCL1 WITH COMPOUND 1 | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-07-13 | | Release date: | 2017-01-11 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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5MES | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Heavy Chain, Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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5MEV | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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6FS0 | |
6FS1 | | MCL1 IN COMPLEX WITH AN INDOLE ACID LIGAND | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, 1,2-ETHANEDIOL | | Authors: | Kasmirski, S., Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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6FS2 | | MCL1 IN COMPLEX WITH INDOLE ACID LIGAND | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid | | Authors: | Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2019-10-02 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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6LG2 | | VANR BOUND TO VANILLATE | | Descriptor: | Predicted transcriptional regulators, 4-HYDROXY-3-METHOXYBENZOATE | | Authors: | He, Y., Bharath, S.R., Song, H. | | Deposit date: | 2019-12-04 | | Release date: | 2020-02-12 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Developing a highly efficient hydroxytyrosol whole-cell catalyst by de-bottlenecking rate-limiting steps.
Nat Commun, 11, 2020
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6RNU | | BCL-XL IN A COMPLEX WITH A COVALENT SMALL MOLECULE INHIBITOR | | Descriptor: | Bcl-2-like protein 1, 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION | | Authors: | Hargreaves, D. | | Deposit date: | 2019-05-09 | | Release date: | 2019-10-02 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and optimization of covalent Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 29, 2019
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